(E)-4-(4-imidazol-1-ylphenyl)-N-[4-[methyl-[2-(4-nitrophenyl)ethyl]amino]butyl]but-3-enamide

C26H31N5O3 — CID 67785844

IUPAC(E)-4-(4-imidazol-1-ylphenyl)-N-[4-[methyl-[2-(4-nitrophenyl)ethyl]amino]butyl]but-3-enamide
SMILESCN(CCCCNC(=O)C/C=C/c1ccc(-n2ccnc2)cc1)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H31N5O3/c1-29(19-15-23-9-13-25(14-10-23)31(33)34)18-3-2-16-28-26(32)6-4-5-22-7-11-24(12-8-22)30-20-17-27-21-30/h4-5,7-14,17,20-21H,2-3,6,15-16,18-19H2,1H3,(H,28,32)/b5-4+
InChIKeyQSMGTWGATMIGQM-SNAWJCMRSA-N
MW461.57 g/mol
LogP4.25
Rot. Bonds13

About (E)-4-(4-imidazol-1-ylphenyl)-N-[4-[methyl-[2-(4-nitrophenyl)ethyl]amino]butyl]but-3-enamide

(E)-4-(4-imidazol-1-ylphenyl)-N-[4-[methyl-[2-(4-nitrophenyl)ethyl]amino]butyl]but-3-enamide (PubChem CID 67785844) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is (E)-4-(4-imidazol-1-ylphenyl)-N-[4-[methyl-[2-(4-nitrophenyl)ethyl]amino]butyl]but-3-enamide.

Molecular Properties

Compound Name(E)-4-(4-imidazol-1-ylphenyl)-N-[4-[methyl-[2-(4-nitrophenyl)ethyl]amino]butyl]but-3-enamide
PubChem CID67785844
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name(E)-4-(4-imidazol-1-ylphenyl)-N-[4-[methyl-[2-(4-nitrophenyl)ethyl]amino]butyl]but-3-enamide
SMILESCN(CCCCNC(=O)C/C=C/c1ccc(-n2ccnc2)cc1)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H31N5O3/c1-29(19-15-23-9-13-25(14-10-23)31(33)34)18-3-2-16-28-26(32)6-4-5-22-7-11-24(12-8-22)30-20-17-27-21-30/h4-5,7-14,17,20-21H,2-3,6,15-16,18-19H2,1H3,(H,28,32)/b5-4+
InChIKeyQSMGTWGATMIGQM-SNAWJCMRSA-N
XLogP4.25
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide
CID 15045289
(E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide
CID 15045296
(E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide
CID 15045376
(E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid
CID 15045263
N-[(4-imidazol-1-ylphenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92672064
(E)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-ol
CID 22631238
N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2873871
N-[4-(4-nitrophenyl)but-3-enyl]acetamide
CID 170488748
(E)-3-(4-imidazol-1-ylphenyl)-N-[3-(2-phenylethoxy)propyl]prop-2-enamide
CID 154858203
1-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-one
CID 90972444
2-[(4-imidazol-1-ylphenyl)methylamino]-N-propylacetamide
CID 43221383
(E)-3-(4-imidazol-1-ylphenyl)-N-[3-[(4-methoxyphenyl)methoxy]propyl]prop-2-enamide
CID 166187032

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-imidazol-1-ylphenyl)-N-[4-[methyl-[2-(4-nitrophenyl)ethyl]amino]butyl]but-3-enamide?
The IUPAC name of (E)-4-(4-imidazol-1-ylphenyl)-N-[4-[methyl-[2-(4-nitrophenyl)ethyl]amino]butyl]but-3-enamide (CID 67785844) is (E)-4-(4-imidazol-1-ylphenyl)-N-[4-[methyl-[2-(4-nitrophenyl)ethyl]amino]butyl]but-3-enamide.
What is the SMILES notation for (E)-4-(4-imidazol-1-ylphenyl)-N-[4-[methyl-[2-(4-nitrophenyl)ethyl]amino]butyl]but-3-enamide?
The canonical SMILES for (E)-4-(4-imidazol-1-ylphenyl)-N-[4-[methyl-[2-(4-nitrophenyl)ethyl]amino]butyl]but-3-enamide is CN(CCCCNC(=O)C/C=C/c1ccc(-n2ccnc2)cc1)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-4-(4-imidazol-1-ylphenyl)-N-[4-[methyl-[2-(4-nitrophenyl)ethyl]amino]butyl]but-3-enamide?
The InChIKey is QSMGTWGATMIGQM-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-29(19-15-23-9-13-25(14-10-23)31(33)34)18-3-2-16-28-26(32)6-4-5-22-7-11-24(12-8-22)30-20-17-27-21-30/h4-5,7-14,17,20-21H,2-3,6,15-16,18-19H2,1H3,(H,28,32)/b5-4+.
What are the key properties of (E)-4-(4-imidazol-1-ylphenyl)-N-[4-[methyl-[2-(4-nitrophenyl)ethyl]amino]butyl]but-3-enamide?
(E)-4-(4-imidazol-1-ylphenyl)-N-[4-[methyl-[2-(4-nitrophenyl)ethyl]amino]butyl]but-3-enamide has a molecular weight of 461.57 g/mol, XLogP of 4.25, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-imidazol-1-ylphenyl)-N-[4-[methyl-[2-(4-nitrophenyl)ethyl]amino]butyl]but-3-enamide is sourced from PubChem (CID 67785844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).